2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid

C7H13O10P — CID 14380869

IUPAC2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)C1(O)CC(O)C(O)C(COP(=O)(O)O)O1
InChIInChI=1S/C7H13O10P/c8-3-1-7(12,6(10)11)17-4(5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)
InChIKeyQOYBDYMPWLOFKG-UHFFFAOYSA-N
MW288.15 g/mol
LogP-2.62
Rot. Bonds4

About 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid

2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid (PubChem CID 14380869) has the molecular formula C7H13O10P and a molecular weight of 288.15 g/mol. Its IUPAC name is 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid
PubChem CID14380869
Molecular FormulaC7H13O10P
Molecular Weight288.15 g/mol
Exact Mass288.02
IUPAC Name2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)C1(O)CC(O)C(O)C(COP(=O)(O)O)O1
InChIInChI=1S/C7H13O10P/c8-3-1-7(12,6(10)11)17-4(5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)
InChIKeyQOYBDYMPWLOFKG-UHFFFAOYSA-N
XLogP-2.62
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.15
LogP ≤ 5-2.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-5-carboxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate
CID 135070307
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
2,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 18504511
[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 135075716
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135053794
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284
[(2R,4R)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 71089787
(2R,4R,6S)-2,4-dihydroxy-6-[(1R)-1-hydroxy-2-phosphonooxyethyl]oxane-2-carboxylic acid
CID 102014647
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140558629

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid?
The IUPAC name of 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid (CID 14380869) is 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid is O=C(O)C1(O)CC(O)C(O)C(COP(=O)(O)O)O1.
What is the InChIKey of 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid?
The InChIKey is QOYBDYMPWLOFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O10P/c8-3-1-7(12,6(10)11)17-4(5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15).
What are the key properties of 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid?
2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid has a molecular weight of 288.15 g/mol, XLogP of -2.62, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 14380869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).